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ALFAAESAR-ZINC04404455

 MMsINC code: MMs00024803
Type: Neutral
Formula: C10H12O4
SMILES:   O(CC=C)C(=O)\C=C\C(OCC=C)=O
InChI:   InChI=1/C10H12O4/c1-3-7-13-9(11)5-6-10(12)14-8-4-2/h3-6H,1-2,7-8H2/b6-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=16.445 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 196.202 g/mol  logS: -1.90516  SlogP: 1.001  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0187502  Sterimol/B1: 2.146  Sterimol/B2: 3.12573  Sterimol/B3: 3.1775
  Sterimol/B4: 3.56595  Sterimol/L: 17.5642 
 
 Surface and Volume Properties
  Accessible surface: 458.361  Positive charged surface: 256.186  Negative charged surface: 202.175  Volume: 195.75
  Hydrophobic surface: 244.712  Hydrophilic surface: 213.649
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00024804
ALFAAESAR-ZINC04404455